3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 627195
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C26H33N5O/c1-21-27-24-11-5-6-12-25(24)31(21)15-13-26(32)30-14-7-10-23(20-30)29-18-16-28(17-19-29)22-8-3-2-4-9-22/h2-6,8-9,11-12,23H,7,10,13-20H2,1H3
• InChIKey: KZKKXIJAPPAMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methyl-1,3-benzodiazol-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 2-methyl-1-{3-oxo-3-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]propyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26348987
• LogD (pH = 7.4): 2.6427076
• Log P: 3.1840992
• 摩尔折射率: 128.4844 cm^3
• 极化性: 50.549892 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5